2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

C22H28FN3O3 — CID 53095921

IUPAC2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCc1cn(C)c(CC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c1C(=O)O
InChIInChI=1S/C22H28FN3O3/c1-15-13-25(2)19(21(15)22(28)29)11-20(27)24-12-16-7-9-26(10-8-16)14-17-3-5-18(23)6-4-17/h3-6,13,16H,7-12,14H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyFXAKMVJHDVHIKH-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.74
Rot. Bonds7

About 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 53095921) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
PubChem CID53095921
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCc1cn(C)c(CC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c1C(=O)O
InChIInChI=1S/C22H28FN3O3/c1-15-13-25(2)19(21(15)22(28)29)11-20(27)24-12-16-7-9-26(10-8-16)14-17-3-5-18(23)6-4-17/h3-6,13,16H,7-12,14H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyFXAKMVJHDVHIKH-UHFFFAOYSA-N
XLogP2.74
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095923
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
methyl 2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 17221672
2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095874
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
2-amino-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 18426261
N-(cyclohexylmethyl)-2-(4-fluorophenyl)acetamide
CID 83278373
2-(cyclohexen-1-yl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 56704984
2-(4-fluorophenyl)-N-[[(3S)-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 95199379
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 62593449
methyl 2-amino-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanoate
CID 83983286
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (CID 53095921) is 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is Cc1cn(C)c(CC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c1C(=O)O.
What is the InChIKey of 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is FXAKMVJHDVHIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-15-13-25(2)19(21(15)22(28)29)11-20(27)24-12-16-7-9-26(10-8-16)14-17-3-5-18(23)6-4-17/h3-6,13,16H,7-12,14H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53095921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).